7-[3-(1-methylpyrrolidin-2-yl)propoxy]-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline

C28H31N5O — CID 24776252

IUPAC7-[3-(1-methylpyrrolidin-2-yl)propoxy]-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline
SMILESCN1CCCC1CCCOc1ccc2c(-c3c(-c4ccccn4)nn4c3CCC4)ccnc2c1
InChIInChI=1S/C28H31N5O/c1-32-16-4-7-20(32)8-6-18-34-21-11-12-22-23(13-15-30-25(22)19-21)27-26-10-5-17-33(26)31-28(27)24-9-2-3-14-29-24/h2-3,9,11-15,19-20H,4-8,10,16-18H2,1H3
InChIKeyJXPPWBILJRHGIF-UHFFFAOYSA-N
MW453.59 g/mol
LogP5.36
Rot. Bonds7

About 7-[3-(1-methylpyrrolidin-2-yl)propoxy]-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline

7-[3-(1-methylpyrrolidin-2-yl)propoxy]-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline (PubChem CID 24776252) has the molecular formula C28H31N5O and a molecular weight of 453.59 g/mol. Its IUPAC name is 7-[3-(1-methylpyrrolidin-2-yl)propoxy]-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline.

Molecular Properties

Compound Name7-[3-(1-methylpyrrolidin-2-yl)propoxy]-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline
PubChem CID24776252
Molecular FormulaC28H31N5O
Molecular Weight453.59 g/mol
Exact Mass453.25
IUPAC Name7-[3-(1-methylpyrrolidin-2-yl)propoxy]-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline
SMILESCN1CCCC1CCCOc1ccc2c(-c3c(-c4ccccn4)nn4c3CCC4)ccnc2c1
InChIInChI=1S/C28H31N5O/c1-32-16-4-7-20(32)8-6-18-34-21-11-12-22-23(13-15-30-25(22)19-21)27-26-10-5-17-33(26)31-28(27)24-9-2-3-14-29-24/h2-3,9,11-15,19-20H,4-8,10,16-18H2,1H3
InChIKeyJXPPWBILJRHGIF-UHFFFAOYSA-N
XLogP5.36
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(1-methylpyrrolidin-2-yl)propoxy]-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline?
The IUPAC name of 7-[3-(1-methylpyrrolidin-2-yl)propoxy]-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline (CID 24776252) is 7-[3-(1-methylpyrrolidin-2-yl)propoxy]-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline.
What is the SMILES notation for 7-[3-(1-methylpyrrolidin-2-yl)propoxy]-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline?
The canonical SMILES for 7-[3-(1-methylpyrrolidin-2-yl)propoxy]-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline is CN1CCCC1CCCOc1ccc2c(-c3c(-c4ccccn4)nn4c3CCC4)ccnc2c1.
What is the InChIKey of 7-[3-(1-methylpyrrolidin-2-yl)propoxy]-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline?
The InChIKey is JXPPWBILJRHGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O/c1-32-16-4-7-20(32)8-6-18-34-21-11-12-22-23(13-15-30-25(22)19-21)27-26-10-5-17-33(26)31-28(27)24-9-2-3-14-29-24/h2-3,9,11-15,19-20H,4-8,10,16-18H2,1H3.
What are the key properties of 7-[3-(1-methylpyrrolidin-2-yl)propoxy]-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline?
7-[3-(1-methylpyrrolidin-2-yl)propoxy]-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline has a molecular weight of 453.59 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(1-methylpyrrolidin-2-yl)propoxy]-4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline is sourced from PubChem (CID 24776252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).